8HOH
Crystal structure of Bcl-2 G101V in complex with sonrotoclax
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.479, 48.036, 106.418 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.780 - 1.900 |
| R-factor | 0.2286 |
| Rwork | 0.227 |
| R-free | 0.25710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vau |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.882 |
| Data reduction software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.210 | 53.210 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.114 | 0.068 | 0.663 |
| Rmeas | 0.119 | 0.072 | 0.691 |
| Rpim | 0.034 | 0.024 | 0.193 |
| Total number of observations | 168729 | 1492 | 11206 |
| Number of reflections | 13776 | 164 | 873 |
| <I/σ(I)> | 14.7 | 25.1 | 3.7 |
| Completeness [%] | 99.7 | 98.9 | 99.9 |
| Redundancy | 12.2 | 9.1 | 12.8 |
| CC(1/2) | 0.998 | 0.998 | 0.945 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.2 M Sodium acetate trihydrate, 0.1 M Tris hydrochloride pH 8.5, 30% PEG 4000 |
